qcsk: a0 as Bohr abbreviation. test basis sets as str or float

MolSSI · Sep 8, 2020 · aadfdf0 · aadfdf0
1 parent e07efcb
commit aadfdf0
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Showing 3 changed files with 6 additions and 4 deletions.
diff --git a/qcelemental/models/common_models.py b/qcelemental/models/common_models.py
@@ -18,7 +18,6 @@
 class Provenance(ProtoModel):
     """Provenance information."""
 
-
     creator: str = Field(..., description="The name of the program, library, or person who created the object.")
     version: str = Field(
         "",

diff --git a/qcelemental/physical_constants/ureg.py b/qcelemental/physical_constants/ureg.py
@@ -49,7 +49,7 @@ def build_units_registry(context):
     ureg.define("debye = 1e-18 * statcoulomb * cm = D")
 
     # Distance
-    ureg.define("bohr = {} * meter = bohr_radius = Bohr = au_length".format(phys_const["bohr radius"]["value"]))
+    ureg.define("bohr = {} * meter = bohr_radius = Bohr = a0 = au_length".format(phys_const["bohr radius"]["value"]))
     ureg.define("wavenumber = 1 / centimeter")
     ureg.define("Angstrom = angstrom")
 

diff --git a/qcelemental/tests/test_model_results.py b/qcelemental/tests/test_model_results.py
@@ -22,8 +22,8 @@
             {
                 "harmonic_type": "spherical",
                 "angular_momentum": [0],
-                "exponents": [130.70939, 23.808861, 6.4436089],
-                "coefficients": [[0.15432899, 0.53532814, 0.44463454]],
+                "exponents": [130.70939, "23.808861", 6.4436089],
+                "coefficients": [[0.15432899, "0.53532814", 0.44463454]],
             },
             {
                 "harmonic_type": "cartesian",
@@ -173,6 +173,9 @@ def test_basis_set_build(request):
     assert es[1].is_contracted() is False
     assert es[2].is_contracted()
 
+    assert es[0].exponents == [130.70939, 23.808861, 6.4436089]
+    assert es[0].coefficients == [[0.15432899, 0.53532814, 0.44463454]]
+
 
 def test_basis_electron_center_raises():
     data = center_data["bs_sto3g_h"]["electron_shells"][0].copy()